==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-06 2IMB . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 795 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 482 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 89 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 11 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 51 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 199 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 0 0 2 2 0 0 1 4 1 0 0 2 0 0 2 0 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 6 8 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 2 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 -9 A S 0 0 128 0, 0.0 360,-1.6 0, 0.0 361,-0.3 0.000 360.0 360.0 360.0 -25.5 26.4 -8.8 15.2 2 -8 A S - 0 0 31 358,-0.2 362,-0.1 359,-0.1 0, 0.0 0.575 360.0-141.2 -82.4 -28.0 23.2 -7.9 16.8 3 -7 A G + 0 0 20 2,-0.1 363,-0.4 362,-0.1 356,-0.0 0.829 45.0 155.0 67.5 36.3 23.3 -4.7 14.6 4 -6 A L S S+ 0 0 9 1,-0.3 -1,-0.1 2,-0.1 6,-0.0 0.708 72.7 42.7 -65.4 -19.3 21.9 -2.5 17.4 5 -5 A V + 0 0 15 1,-0.1 -1,-0.3 6,-0.1 -2,-0.1 -0.699 58.4 157.2-131.9 77.8 23.7 0.5 15.7 6 -4 A P S S+ 0 0 63 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.765 76.0 35.2 -66.8 -29.0 23.3 0.4 11.9 7 -3 A R S S- 0 0 130 3,-0.1 2,-0.1 496,-0.0 3,-0.1 -0.996 112.4 -7.7-130.4 136.1 24.0 4.2 11.7 8 -2 A G S S- 0 0 4 -2,-0.4 3,-0.1 1,-0.1 499,-0.1 -0.372 90.1 -65.0 85.1-161.5 26.3 6.4 13.8 9 -1 A S S S+ 0 0 1 498,-0.3 2,-0.2 1,-0.2 -1,-0.1 0.831 106.3 20.3-101.1 -37.4 28.4 5.6 16.9 10 0 A H S S- 0 0 5 497,-0.2 -1,-0.2 -3,-0.1 501,-0.1 -0.817 86.2 -82.4-133.8 166.6 25.7 4.9 19.5 11 1 A M - 0 0 2 -2,-0.2 -6,-0.1 3,-0.1 -2,-0.0 -0.422 33.6-148.0 -67.1 142.8 21.9 3.9 20.0 12 2 A Q S S+ 0 0 31 -2,-0.1 -1,-0.1 84,-0.1 3,-0.1 0.705 86.2 16.8 -97.8 -24.8 19.5 6.8 19.8 13 3 A F S S+ 0 0 4 1,-0.2 2,-0.3 30,-0.0 83,-0.1 0.741 114.0 67.0-108.5 -49.0 16.7 5.9 22.2 14 4 A V S S- 0 0 0 78,-0.2 29,-0.2 1,-0.1 -1,-0.2 -0.602 72.6-147.7 -78.5 132.1 18.1 3.1 24.5 15 5 A N + 0 0 62 27,-2.4 2,-0.3 -2,-0.3 -1,-0.1 0.676 69.5 26.4 -80.9 -23.5 20.9 4.5 26.7 16 6 A K - 0 0 21 26,-0.2 2,-1.4 12,-0.1 -1,-0.1 -0.999 66.5-126.1-137.1 145.7 23.2 1.5 27.0 17 7 A Q - 0 0 63 -2,-0.3 2,-0.1 -6,-0.0 72,-0.1 -0.707 51.3-168.5 -78.1 87.3 24.2 -1.7 25.2 18 8 A F - 0 0 11 -2,-1.4 2,-0.3 70,-0.1 3,-0.0 -0.375 20.8-158.3 -76.9 152.2 23.4 -3.8 28.2 19 9 A N > - 0 0 48 -2,-0.1 3,-1.9 1,-0.1 66,-0.0 -0.968 28.9-122.6-117.9 148.9 24.2 -7.6 28.8 20 10 A Y T 3 S+ 0 0 21 -2,-0.3 -1,-0.1 1,-0.3 62,-0.1 0.873 111.8 56.1 -59.8 -33.1 22.2 -9.5 31.4 21 11 A K T 3 S+ 0 0 166 60,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.444 77.1 126.1 -78.4 -2.8 25.4 -10.3 33.3 22 12 A D S < S- 0 0 10 -3,-1.9 3,-0.1 1,-0.1 -4,-0.0 -0.281 73.0 -96.1 -53.6 138.1 26.5 -6.6 33.7 23 13 A P - 0 0 48 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.315 38.0-107.8 -55.1 133.6 27.2 -5.7 37.4 24 14 A V + 0 0 50 1,-0.1 6,-0.2 -3,-0.1 675,-0.1 -0.377 40.6 176.4 -53.4 142.5 24.3 -4.1 39.3 25 15 A N - 0 0 3 4,-2.6 672,-0.4 674,-0.1 675,-0.2 0.378 40.3-117.6-136.5 -1.3 25.3 -0.4 39.8 26 16 A G S S+ 0 0 0 3,-1.7 4,-0.1 113,-0.2 -2,-0.1 0.213 99.0 60.3 83.0 -14.6 22.3 1.3 41.5 27 17 A V S S- 0 0 46 2,-0.3 -1,-0.1 112,-0.1 3,-0.1 0.810 123.9 -3.6-108.6 -69.7 21.5 3.8 38.7 28 18 A D S S+ 0 0 11 1,-0.2 13,-2.5 12,-0.1 2,-0.3 0.404 133.7 48.1-113.4 -0.9 20.6 2.1 35.4 29 19 A I E S+A 40 0A 2 11,-0.2 -4,-2.6 2,-0.0 -3,-1.7 -0.947 82.3 136.1-132.3 121.1 21.1 -1.6 36.5 30 20 A A E -A 39 0A 0 9,-2.1 9,-3.1 -2,-0.3 2,-0.4 -0.993 57.1-104.4-162.9 157.6 19.4 -2.5 39.8 31 21 A Y E +A 38 0A 113 107,-0.3 107,-2.8 -2,-0.3 2,-0.3 -0.768 50.3 175.6 -84.6 132.1 17.4 -4.8 42.1 32 22 A I E -AB 37 137A 2 5,-2.8 5,-2.2 -2,-0.4 2,-0.3 -0.916 23.2-153.2-139.0 159.2 13.9 -3.3 42.4 33 23 A K E B 0 136A 104 103,-1.6 103,-2.5 -2,-0.3 -2,-0.0 -0.986 360.0 360.0-136.5 150.7 10.6 -4.1 44.0 34 24 A I 0 0 79 -2,-0.3 101,-0.1 101,-0.2 98,-0.1 -0.768 360.0 360.0 -92.1 360.0 7.0 -3.0 43.0 35 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 36 32 A P 0 0 133 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 0.000 360.0 360.0 360.0 101.7 13.1 -8.7 44.5 37 33 A V E -A 32 0A 15 -5,-2.2 -5,-2.8 14,-0.0 2,-0.4 -0.804 360.0-117.3-124.5 150.6 14.2 -8.5 40.8 38 34 A K E +A 31 0A 22 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.710 39.9 177.4 -89.3 128.9 17.0 -7.3 38.5 39 35 A A E -A 30 0A 0 -9,-3.1 -9,-2.1 -2,-0.4 2,-0.4 -0.888 23.1-137.4-139.8 157.8 16.0 -4.6 36.0 40 36 A F E -AC 29 48A 0 8,-2.7 8,-2.9 -2,-0.3 2,-0.9 -0.952 11.8-141.2-124.9 128.1 17.4 -2.4 33.3 41 37 A K E + C 0 47A 40 -13,-2.5 6,-0.2 -2,-0.4 -26,-0.2 -0.800 22.5 175.2 -92.8 102.6 16.7 1.3 32.8 42 38 A I E - 0 0 0 4,-1.1 -27,-2.4 -2,-0.9 2,-0.3 0.743 64.4 -11.4 -82.9 -22.9 16.6 1.7 29.0 43 39 A H E > S- C 0 46A 41 3,-1.3 3,-2.1 -29,-0.2 -1,-0.2 -0.968 95.2 -57.5-164.7 161.2 15.6 5.4 29.0 44 40 A N T 3 S+ 0 0 77 -2,-0.3 105,-0.1 1,-0.2 3,-0.0 -0.377 126.2 3.8 -45.2 117.6 14.3 8.2 31.3 45 41 A K T 3 S+ 0 0 37 103,-0.2 106,-1.8 -2,-0.1 105,-1.6 0.491 113.0 97.6 83.2 9.0 11.1 6.9 32.8 46 42 A I E < +Cd 43 151A 0 -3,-2.1 -3,-1.3 104,-0.2 -4,-1.1 -0.954 44.3 178.1-136.6 122.3 11.2 3.4 31.2 47 43 A W E -Cd 41 152A 0 104,-2.0 106,-2.2 -2,-0.4 2,-0.4 -0.889 17.1-147.9-120.3 148.8 12.5 0.1 32.7 48 44 A V E -Cd 40 153A 0 -8,-2.9 -8,-2.7 -2,-0.3 106,-0.2 -0.959 7.2-168.5-111.7 133.7 12.7 -3.5 31.4 49 45 A I E - d 0 154A 2 104,-2.7 2,-2.7 -2,-0.4 106,-0.8 -0.912 11.6-154.4-120.5 96.1 12.3 -6.4 33.8 50 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 104,-0.1 -0.298 57.8 104.9 -68.8 60.8 13.3 -9.6 32.0 51 47 A E S S- 0 0 44 -2,-2.7 104,-1.6 -14,-0.0 -2,-0.1 -0.998 80.2 -99.2-141.0 142.0 11.2 -11.9 34.2 52 48 A R - 0 0 12 26,-0.5 2,-1.3 -2,-0.3 105,-0.2 -0.348 50.6-109.9 -52.3 143.1 7.9 -13.8 33.9 53 49 A D + 0 0 0 103,-0.5 105,-0.2 102,-0.4 9,-0.1 -0.674 65.4 139.4 -92.5 88.3 5.2 -11.7 35.6 54 50 A T + 0 0 45 -2,-1.3 -1,-0.2 7,-0.2 6,-0.1 0.170 68.4 68.6 -95.4 12.7 4.2 -13.5 38.8 55 51 A F S S+ 0 0 85 1,-0.1 6,-0.1 -3,-0.1 -2,-0.1 0.804 80.2 56.7-108.1 -41.9 4.2 -10.0 40.4 56 52 A T S S+ 0 0 17 1,-0.2 -1,-0.1 4,-0.1 5,-0.1 0.749 109.7 42.9 -78.1 -21.8 1.5 -7.6 39.3 57 53 A N > - 0 0 35 3,-0.3 3,-2.1 -4,-0.1 -1,-0.2 -0.977 65.1-154.2-129.5 119.2 -1.4 -9.8 40.2 58 54 A P G > S+ 0 0 125 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.722 99.8 56.4 -66.6 -22.0 -1.6 -11.9 43.5 59 55 A E G 3 S+ 0 0 165 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.316 107.1 54.8 -84.9 5.4 -4.0 -14.5 41.9 60 56 A E G < + 0 0 56 -3,-2.1 -3,-0.3 -6,-0.1 -1,-0.2 -0.343 62.6 123.2-133.2 53.1 -1.2 -14.9 39.2 61 57 A G < + 0 0 45 -3,-0.5 2,-0.3 -6,-0.1 -7,-0.2 0.167 69.4 57.2 -93.1 17.0 1.9 -15.8 41.3 62 58 A D S S- 0 0 79 -9,-0.1 96,-0.3 2,-0.1 -9,-0.0 -0.998 71.8-136.6-152.3 146.9 2.4 -19.0 39.4 63 59 A L + 0 0 30 -2,-0.3 11,-0.2 12,-0.1 13,-0.0 -0.061 59.3 132.4 -97.7 33.1 3.0 -20.1 35.7 64 60 A N - 0 0 106 9,-0.1 -2,-0.1 10,-0.1 94,-0.1 -0.667 58.6-122.4 -86.4 133.6 0.6 -23.2 35.9 65 61 A P 0 0 85 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 -0.606 360.0 360.0 -70.3 135.8 -2.1 -23.9 33.3 66 62 A P 0 0 154 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.159 360.0 360.0 -60.8 360.0 -5.6 -24.0 34.8 67 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 68 68 A V 0 0 117 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 72.4 -8.2 -22.2 26.9 69 69 A P - 0 0 128 0, 0.0 2,-1.0 0, 0.0 0, 0.0 0.793 360.0 -6.8 -66.7-116.7 -9.1 -20.3 23.5 70 70 A V S S+ 0 0 77 2,-0.0 2,-0.3 91,-0.0 282,-0.0 -0.816 103.9 131.6 -75.6 99.9 -6.1 -18.8 21.7 71 71 A S - 0 0 25 -2,-1.0 2,-0.3 -3,-0.3 88,-0.1 -0.953 39.0-164.8-147.8 163.6 -3.4 -19.6 24.5 72 72 A Y - 0 0 41 -2,-0.3 88,-1.9 325,-0.0 89,-0.5 -0.853 8.2-166.9-158.0 121.2 0.0 -21.1 24.9 73 73 A Y + 0 0 69 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.800 20.5 153.7-113.7 151.8 1.8 -22.3 28.1 74 74 A D > - 0 0 58 84,-0.5 3,-1.3 -2,-0.3 -10,-0.1 -0.566 20.4-165.5-173.5 97.9 5.5 -23.2 28.9 75 75 A S T 3 S+ 0 0 78 1,-0.2 -12,-0.1 -2,-0.1 -11,-0.1 0.550 87.2 63.9 -71.9 -6.2 6.5 -22.7 32.5 76 76 A T T > S+ 0 0 82 -13,-0.0 3,-0.8 3,-0.0 -1,-0.2 0.540 75.1 111.7 -92.4 -21.7 10.2 -23.1 31.5 77 77 A Y T < S+ 0 0 5 -3,-1.3 -25,-0.2 1,-0.2 -3,-0.1 -0.435 83.7 10.2 -64.0 130.6 10.3 -19.9 29.2 78 78 A L T 3 S+ 0 0 5 -2,-0.2 -26,-0.5 -27,-0.1 -1,-0.2 0.852 93.4 117.0 71.9 41.7 12.5 -17.0 30.4 79 79 A S < + 0 0 70 -3,-0.8 2,-0.2 -28,-0.1 -2,-0.1 0.630 57.3 64.6-112.2 -20.8 14.2 -19.1 33.3 80 80 A T S > S- 0 0 69 -4,-0.2 4,-1.8 1,-0.1 5,-0.1 -0.614 83.0-119.3-101.6 165.0 17.9 -19.1 32.3 81 81 A D H > S+ 0 0 74 2,-0.2 4,-2.4 -2,-0.2 5,-0.2 0.784 111.5 55.8 -71.4 -32.0 20.2 -16.2 32.0 82 82 A N H > S+ 0 0 120 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.936 108.9 48.5 -70.7 -42.8 21.0 -16.6 28.3 83 83 A E H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.896 110.8 50.9 -52.6 -51.2 17.3 -16.4 27.7 84 84 A K H X S+ 0 0 21 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.895 110.2 49.4 -54.8 -44.8 17.1 -13.2 29.9 85 85 A D H X S+ 0 0 34 -4,-2.4 4,-2.1 1,-0.2 5,-0.2 0.887 112.3 48.5 -61.7 -42.3 20.0 -11.6 27.9 86 86 A N H X S+ 0 0 42 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.892 110.0 51.4 -64.0 -41.1 18.2 -12.5 24.6 87 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.970 112.1 47.1 -56.3 -56.1 14.9 -11.0 25.9 88 88 A L H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.831 114.3 44.4 -61.1 -43.7 16.6 -7.7 26.9 89 89 A K H X S+ 0 0 40 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.830 113.1 54.3 -67.4 -35.0 18.5 -7.3 23.6 90 90 A G H X S+ 0 0 0 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.936 112.0 41.9 -59.7 -51.5 15.4 -8.3 21.7 91 91 A V H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.918 113.1 54.7 -59.8 -48.3 13.2 -5.6 23.4 92 92 A T H X S+ 0 0 4 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.889 108.4 48.9 -47.8 -48.2 16.1 -3.1 23.1 93 93 A K H X S+ 0 0 1 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.862 108.0 54.1 -67.7 -40.6 16.3 -3.7 19.3 94 94 A L H X S+ 0 0 0 -4,-1.7 4,-3.1 2,-0.2 -2,-0.2 0.922 107.1 49.4 -56.7 -52.4 12.5 -3.2 18.9 95 95 A F H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.896 111.8 50.4 -56.4 -41.2 12.5 0.3 20.6 96 96 A E H X S+ 0 0 14 -4,-1.8 4,-0.8 -5,-0.2 -1,-0.2 0.866 111.8 48.0 -66.0 -35.7 15.4 1.2 18.3 97 97 A R H < S+ 0 0 3 -4,-2.0 3,-0.4 2,-0.2 4,-0.2 0.888 113.6 46.3 -63.1 -46.2 13.3 -0.1 15.3 98 98 A I H >< S+ 0 0 0 -4,-3.1 3,-1.3 1,-0.2 6,-0.5 0.935 112.1 51.4 -65.7 -40.3 10.3 1.9 16.5 99 99 A Y H 3< S+ 0 0 10 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.635 94.2 72.4 -72.6 -14.5 12.5 5.0 17.1 100 100 A S T 3< S+ 0 0 44 -4,-0.8 2,-0.3 -3,-0.4 -1,-0.3 0.555 91.0 72.6 -77.4 -6.4 13.9 4.8 13.5 101 101 A T S <> S- 0 0 15 -3,-1.3 4,-2.0 -4,-0.2 5,-0.2 -0.803 85.3-126.9-106.6 148.9 10.6 6.0 12.2 102 102 A D H > S+ 0 0 51 -2,-0.3 4,-1.8 1,-0.2 5,-0.2 0.951 110.7 51.9 -52.6 -49.1 9.1 9.5 12.4 103 103 A L H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.876 109.2 48.3 -59.9 -41.2 5.9 8.1 13.9 104 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.9 2,-0.2 -1,-0.2 0.840 108.0 54.3 -71.7 -36.6 7.7 6.1 16.7 105 105 A R H X S+ 0 0 5 -4,-2.0 4,-1.4 -7,-0.3 -1,-0.2 0.834 112.1 45.8 -57.5 -41.4 9.9 9.1 17.7 106 106 A M H X S+ 0 0 19 -4,-1.8 4,-2.1 -5,-0.2 302,-0.3 0.950 114.7 47.5 -63.4 -51.6 6.7 11.1 18.1 107 107 A L H X S+ 0 0 1 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.901 112.8 46.9 -59.2 -45.0 5.0 8.2 20.1 108 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.870 110.3 52.5 -72.1 -36.1 7.9 7.6 22.4 109 109 A T H X S+ 0 0 10 -4,-1.4 4,-2.3 -5,-0.2 5,-0.2 0.928 108.2 51.5 -56.4 -50.2 8.4 11.3 23.2 110 110 A S H X S+ 0 0 1 -4,-2.1 4,-0.8 1,-0.2 -2,-0.2 0.925 110.4 50.3 -55.4 -44.5 4.7 11.6 24.1 111 111 A I H >< S+ 0 0 0 -4,-1.9 3,-0.6 2,-0.2 -2,-0.2 0.919 110.0 47.8 -57.8 -53.8 5.1 8.6 26.5 112 112 A V H 3< S+ 0 0 8 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.876 114.6 46.9 -58.6 -38.4 8.2 9.9 28.3 113 113 A R H 3< S+ 0 0 31 -4,-2.3 2,-1.5 1,-0.2 -1,-0.2 0.656 90.3 91.5 -77.7 -11.6 6.5 13.4 28.8 114 114 A G << + 0 0 0 -4,-0.8 -1,-0.2 -3,-0.6 3,-0.1 -0.195 59.2 174.8 -77.8 49.0 3.3 11.7 30.0 115 115 A I - 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